GENERAL INFO

Title: 000070448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 27 Cl 1 Si 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1222.16570547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0079 -2.3222 -2.5487 3.4480

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9500 -109.0366 -110.7759 -0.0348 -0.0888 -6.3474

JOB |

Energies

Energy Value Units
SCF Done: -1222.16568426 Eh
Zero-point correction 0.363807 Eh
Thermal correction to Energy 0.385093 Eh
Thermal correction to Enthalpy 0.386037 Eh
Thermal correction to Gibbs Free Energy 0.310313 Eh
Sum of electronic and zero-point Energies -1221.801877 Eh
Sum of electronic and thermal Energies -1221.780592 Eh
Sum of electronic and thermal Enthalpies -1221.779647 Eh
Sum of electronic and thermal Free Energies -1221.855371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1084 2.5071 -2.3648 3.4481

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9653 -109.1460 -109.2834 -0.3109 0.3343 5.7215

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